1-(4-isothiocyanatobenzenesulfonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 27685
• Molecular Formular: C15H12N2O2S2
• Molecular Mass: 316.39798
• Monoisotopic Mass: 316.03401963
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C15H12N2O2S2/c18-21(19,14-7-5-13(6-8-14)16-11-20)17-10-9-12-3-1-2-4-15(12)17/h1-8H,9-10H2
• InChIKey: QDJAXTIEEMHTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatobenzenesulfonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(4-isothiocyanatobenzenesulfonyl)-2,3-dihydroindole
• Synonyms: 1-[(4-Isothiocyanatophenyl)sulfonyl]indoline

Database IDs

• MDL Number: MFCD07626015
• PubChem SID: 160990992
• PubChem CID: 17349672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7463005
• LogD (pH = 7.4): 3.746301
• Log P: 3.746301
• Molar Refractivity: 88.1594 cm^3
• Polarizability: 33.830254 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false